7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C19H17NO4 — CID 68828166

IUPAC7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCOc1cc(C)c2c(-c3ccccc3)c(C(=O)O)n(C)c(=O)c2c1
InChIInChI=1S/C19H17NO4/c1-11-9-13(24-3)10-14-15(11)16(12-7-5-4-6-8-12)17(19(22)23)20(2)18(14)21/h4-10H,1-3H3,(H,22,23)
InChIKeyNBTKZOAMEVBQML-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.22
Rot. Bonds3

About 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid

7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 68828166) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID68828166
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCOc1cc(C)c2c(-c3ccccc3)c(C(=O)O)n(C)c(=O)c2c1
InChIInChI=1S/C19H17NO4/c1-11-9-13(24-3)10-14-15(11)16(12-7-5-4-6-8-12)17(19(22)23)20(2)18(14)21/h4-10H,1-3H3,(H,22,23)
InChIKeyNBTKZOAMEVBQML-UHFFFAOYSA-N
XLogP3.22
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 68828166) is 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is COc1cc(C)c2c(-c3ccccc3)c(C(=O)O)n(C)c(=O)c2c1.
What is the InChIKey of 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is NBTKZOAMEVBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-9-13(24-3)10-14-15(11)16(12-7-5-4-6-8-12)17(19(22)23)20(2)18(14)21/h4-10H,1-3H3,(H,22,23).
What are the key properties of 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,5-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 68828166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).